3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid

C20H22N4O3 — CID 120528856

About 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid

3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 120528856) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid
• PubChem CID: 120528856
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid
• SMILES: Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-12(2)24-18-15(10-22-24)9-16(13(3)23-18)19(25)21-11-17(20(26)27)14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3,(H,21,25)(H,26,27)
• InChIKey: MNCMMGXQDSLJHZ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid?

The IUPAC name of 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid (CID 120528856) is 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid.

What is the SMILES notation for 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid?

The canonical SMILES for 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid is Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC(C(=O)O)c1ccccc1.

What is the InChIKey of 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid?

The InChIKey is MNCMMGXQDSLJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12(2)24-18-15(10-22-24)9-16(13(3)23-18)19(25)21-11-17(20(26)27)14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3,(H,21,25)(H,26,27).

What are the key properties of 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid?

3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120528856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).